TY - JOUR
T1 - Periodic density functional and tight-binding quantum chemical molecular dynamics study of surface hydroxyl groups on ZrO 2 (111)-supported Pt catalyst
AU - Jung, Changho
AU - Koyama, Michihisa
AU - Kubo, Momoji
AU - Imamura, Akira
AU - Miyamoto, Akira
PY - 2005/5/15
Y1 - 2005/5/15
N2 - Periodic density functional and tight-binding quantum chemical molecular dynamics calculations were employed to clarify the characteristics and dynamics of surface hydroxyl groups on Pt/ZrO 2 catalysts. We applied the periodic density functional theory calculations to the investigations on the effect of hydroxyl groups on the adsorption characteristics of Pt atom on ZrO 2 (111) support and hydroxyl groups were found to decrease the adsorption energy of Pt atom on the ZrO 2 (111) support. Furthermore, we applied our original tight-binding quantum chemical molecular dynamics method to the clarification of the dynamic behaviors of the hydroxyl group on the Pt/ZrO 2 (111) and ZrO 2 (111) surface. We found that the Pt atom triggers the migration and hopping of the H atom of the hydroxyl group. The migration of H atoms on the Pt/ZrO 2 catalyst was discussed in the sight of their catalytic activity.
AB - Periodic density functional and tight-binding quantum chemical molecular dynamics calculations were employed to clarify the characteristics and dynamics of surface hydroxyl groups on Pt/ZrO 2 catalysts. We applied the periodic density functional theory calculations to the investigations on the effect of hydroxyl groups on the adsorption characteristics of Pt atom on ZrO 2 (111) support and hydroxyl groups were found to decrease the adsorption energy of Pt atom on the ZrO 2 (111) support. Furthermore, we applied our original tight-binding quantum chemical molecular dynamics method to the clarification of the dynamic behaviors of the hydroxyl group on the Pt/ZrO 2 (111) and ZrO 2 (111) surface. We found that the Pt atom triggers the migration and hopping of the H atom of the hydroxyl group. The migration of H atoms on the Pt/ZrO 2 catalyst was discussed in the sight of their catalytic activity.
KW - Hydroxyl group
KW - Periodic density functional theory
KW - Pt
KW - Tight-binding quantum chemical molecular dynamics
KW - ZrO
UR - http://www.scopus.com/inward/record.url?scp=15844371245&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=15844371245&partnerID=8YFLogxK
U2 - 10.1016/j.apsusc.2004.10.141
DO - 10.1016/j.apsusc.2004.10.141
M3 - Conference article
AN - SCOPUS:15844371245
SN - 0169-4332
VL - 244
SP - 644
EP - 647
JO - Applied Surface Science
JF - Applied Surface Science
IS - 1-4
T2 - 12th International Conference on Solid Films and Surfaces
Y2 - 21 June 2004 through 25 June 2004
ER -